cMOF Evidence Base
Diffraction Structure — Structural, Thermodynamic, and Transport Properties of the Small-Gap Two-Dimensional Metal-Organic Kagomé Materials Cu3(hexaiminobenzene)2and Ni3(hexaiminobenzene)2

Measurement evidence

Diffraction Structure

Structural, Thermodynamic, and Transport Properties of the Small-Gap Two-Dimensional Metal-Organic Kagomé Materials Cu3(hexaiminobenzene)2and Ni3(hexaiminobenzene)2 · Berry T., Morey J.R., Arpino K.E. et al. · Inorganic Chemistry · 2022 · 6480-6487

2 measurement groups · 13 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Synchrotron powder X-ray diffraction reanalysis with DIFFaX stacking-fault modelling

X-ray diffraction and scattering

Cu3(HIB)2 powder · Powder

Previously reported synchrotron XRD data at lambda = 0.517045 A and 100 K; models constructed from previously reported CIF files; finite particle size effects included.

Temperature
100
Geometry
Powder diffraction; layered structural model split into symmetry-related layers and rotated by 0, 120 and 240 degrees.
Context
pristine framework powder
Measurement source
p002-p003 / 6481-6482 · Stacking Fault Analysis · Figure 5, Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Average in-plane crystallite dimensionMarked as a best value within this paper100 nm——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Layer 1 to layer 1 in-plane displacementMarked as a best value within this paper(0.024797, 0.06836)——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Layer 1 to layer 2 in-plane displacementMarked as a best value within this paper(0.398, 0.453)——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Average number of layers per crystalliteMarked as a best value within this paper100——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Rotational stacking fault probabilityMarked as a best value within this paper0.37——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Synchrotron XRD wavelengthlambda = 0.517045 A——Text
Exact Reported		p002 / 6481 · Stacking Fault Analysis · Figure 5

Synchrotron powder X-ray diffraction reanalysis with DIFFaX stacking-fault modelling

X-ray diffraction and scattering

Ni3(HIB)2 powder · Powder

Previously reported synchrotron XRD data at lambda = 0.517045 A and 100 K; models constructed from previously reported CIF files; finite particle size effects included.

Temperature
100
Geometry
Powder diffraction; layered structural model split into symmetry-related layers and rotated by 0, 120 and 240 degrees.
Context
pristine framework powder
Measurement source
p002-p003 / 6481-6482 · Stacking Fault Analysis · Figure 5, Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Average in-plane crystallite dimensionMarked as a best value within this paper80 nm——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Layer 1 to layer 1 in-plane displacementMarked as a best value within this paper(0.025, 0.068)——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Layer 1 to layer 2 in-plane displacementMarked as a best value within this paper(0.4, 0.45)——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Average number of layers per crystalliteMarked as a best value within this paper20——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Rotational stacking fault probabilityMarked as a best value within this paper0.50——Table
Exact Reported		p006 / 6485 · Results and Discussion · Table 2
Synchrotron XRD wavelengthlambda = 0.517045 A——Text
Exact Reported		p002 / 6481 · Stacking Fault Analysis · Figure 5
Representative asymmetric Bragg-reflection positionsright-side tails at 2theta = 2.54, 5.2 and 13.6 degrees; left-side tail at 9.52 degrees——Text
Exact Reported		p006 / 6485 · Results and Discussion · Figure 5